3-Chlorothiophenol

Base Information

• Chemical Name: 3-Chlorothiophenol
• CAS No.: 2037-31-2
• Molecular Formula: C6H5ClS
• Molecular Weight: 144.625
• Hs Code.: 29309090
• European Community (EC) Number: 218-010-0
• NSC Number: 32020
• UNII: B8D2M2DK8R
• DSSTox Substance ID: DTXSID7062116
• Nikkaji Number: J236.237F
• Wikidata: Q72459965
• ChEMBL ID: CHEMBL332620
• Mol file: 2037-31-2.mol

Synonyms:3-Chlorothiophenol;3-CHLOROBENZENETHIOL;2037-31-2;Benzenethiol, 3-chloro-;m-Chlorothiophenol;m-Chlorobenzenethiol;3-chlorobenzene-1-thiol;Benzenethiol, m-chloro-;3-Chloro thiophenol;3-Chloro-benzenethiol;B8D2M2DK8R;EINECS 218-010-0;NSC 32020;NSC-32020;3-Chloromercaptobenzene;NSC32020;3-chloro-thiophenol;MFCD00004839;m-chlorophenyl mercaptan;UNII-B8D2M2DK8R;3-Chlorobenzenethiol, 97%;SCHEMBL48358;CHEMBL332620;DTXSID7062116;AKOS006223919;PS-5376;FT-0615458;EN300-64688;D78430;A934124;J-512349

Chemical Property of 3-Chlorothiophenol

Chemical Property:

• Appearance/Colour: clear colorless to light yellow liquid
• Vapor Pressure: 0.335mmHg at 25°C
• Melting Point: 298.7-304.3 °C (decomp)
• Refractive Index: n20/D 1.6021(lit.)
• Boiling Point: 206.8 °C at 760 mmHg
• PKA: 5.83±0.10(Predicted)
• Flash Point: 90 °C
• Density: 1.268 g/cm³
• Sensitive.: Stench/Lachrymatory
• XLogP3: 3.1
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 143.9800490
• Heavy Atom Count: 8
• Complexity: 74.9

Purity/Quality:

99% ^*data from raw suppliers

3-Chlorobenzenethiol >97.0%(GC) ^*data from reagent suppliers

Safty Information:

• Pictogram(s): C, Xi
• Hazard Codes: C,Xi
• Statements: 34-36/37-20/21/22-36/37/38
• Safety Statements: 23-26-36/37/39-45-27-36

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: C1=CC(=CC(=C1)Cl)S

Technology Process of 3-Chlorothiophenol

There total 21 articles about 3-Chlorothiophenol which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield: 92.0%

1-bromo-3-chlorobenzene (108-37-2) → 3-chlorophenylthiol (2037-31-2)

Guidance literature:

With copper(ll) sulfate pentahydrate; ethane-1,2-dithiol; potassium hydroxide; In water; dimethyl sulfoxide; at 90 ℃; for 20h; Inert atmosphere;

DOI:10.1002/adsc.201400941

Reference yield: 92.0%

→ 3-chlorophenylthiol (2037-31-2)

Guidance literature:

With copper(ll) sulfate pentahydrate; ethane-1,2-dithiol; potassium hydroxide; In water; dimethyl sulfoxide; at 110 ℃; for 20h; Inert atmosphere;

Reference yield:

1-chloro-3-thiocyanatobenzene (2402-00-8) → 3-chlorophenylthiol (2037-31-2) + bis(3-chlorophenyl) disulfide (19742-92-8)

Guidance literature:

With hydrogenchloride; sodium sulfide; oxygen; In water; at 20 ℃; for 2.5h;

DOI:10.1002/ejic.201000607

upstream raw materials:

dithiocarbonic acid O-ethyl ester-S-(3-chloro-phenyl ester)

3-chloro-aniline

[(3-chlorophenyl)sulfanyl]acetic acid

bis(3-chlorophenyl) disulfide

Downstream raw materials:

1-chloro-3-methylsulfanylbenzene

m-chlorobenzenesulfenyl chloride

bis(3-chlorophenyl) disulfide

(3-chloro-phenyl)-(2-nitro-phenyl)-sulfide

Refernces

• 1、 -. "The aromatic thiol compound (by machine translation)". Paragraph 0090. . Retrieved 2017/10/31.
• 2、 Makarov, Arkady G.,Bagryanskaya, Irina Yu.,Gatilov, Yuri V.,Kuratieva, Natalia V.,Makarov, Alexander Yu.,Shakirov, Makhmut M.,Alexeyev, Alexey V.,Tersago, Karla,Van Alsenoy, Christian,Blockhuys, Frank,Zibarev, Andrey V.. "The first observation of the E,Z configuration of Ar-X-N=S=N-X-Ar (X = S, Se) chains in the crystalline state". . p. 4801 - 4810. Retrieved 2011/03/01.